Drug Information

Drug ID:  NPD2577
Drug Name:  
Molecular Formula:  C17H22FNO
Canonical SMILES:  O=C(c1ccc(cc1)F)CC1CCN(CC1)CC1CC1
Standard InCHI:  InChI=1S/C17H22FNO/c18-16-5-3-15(4-6-16)17(20)11-13-7-9-19(10-8-13)12-14-1-2-14/h3-6,13-14H,1-2,7-12H2
Standard InCHIKey:  KWRMWQDKOGFMKP-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2577

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 0.8558 NPC167336
Intermediate Similarity 0.7526 NPC190567
Intermediate Similarity 0.7525 NPC17497
Intermediate Similarity 0.7525 NPC305602
Intermediate Similarity 0.7524 NPC256452
Intermediate Similarity 0.7449 NPC12936
Intermediate Similarity 0.7449 NPC273033
Intermediate Similarity 0.7429 NPC291070
Intermediate Similarity 0.7429 NPC246757
Intermediate Similarity 0.7396 NPC245966
Intermediate Similarity 0.7353 NPC69057
Intermediate Similarity 0.7347 NPC71664
Intermediate Similarity 0.7333 NPC27833
Intermediate Similarity 0.732 NPC285470
Intermediate Similarity 0.732 NPC36342
Intermediate Similarity 0.732 NPC2785
Intermediate Similarity 0.73 NPC273758
Intermediate Similarity 0.7273 NPC145053
Intermediate Similarity 0.7245 NPC139901
Intermediate Similarity 0.7245 NPC300205
Intermediate Similarity 0.7245 NPC151405
Intermediate Similarity 0.7236 NPC285394
Intermediate Similarity 0.7172 NPC95868
Intermediate Similarity 0.7172 NPC164086
Intermediate Similarity 0.717 NPC188844
Intermediate Similarity 0.717 NPC153885
Intermediate Similarity 0.717 NPC1682
Intermediate Similarity 0.7107 NPC226143
Intermediate Similarity 0.7103 NPC238219
Intermediate Similarity 0.708 NPC473418
Intermediate Similarity 0.7075 NPC133461
Intermediate Similarity 0.7075 NPC284475
Intermediate Similarity 0.7041 NPC9796
Intermediate Similarity 0.7037 NPC260233
Intermediate Similarity 0.7009 NPC155232
Intermediate Similarity 0.7009 NPC59677
Intermediate Similarity 0.7009 NPC323420
Intermediate Similarity 0.7 NPC285716
Intermediate Similarity 0.7 NPC17408
Remote Similarity 0.6983 NPC158854
Remote Similarity 0.6975 NPC113099
Remote Similarity 0.6972 NPC219573
Remote Similarity 0.6972 NPC185208
Remote Similarity 0.6967 NPC177684
Remote Similarity 0.6967 NPC291962
Remote Similarity 0.6961 NPC215008
Remote Similarity 0.6952 NPC267262
Remote Similarity 0.6952 NPC157778
Remote Similarity 0.6931 NPC73978
Remote Similarity 0.6929 NPC305717
Remote Similarity 0.6923 NPC160339
Remote Similarity 0.6923 NPC307
Remote Similarity 0.6911 NPC258531
Remote Similarity 0.6911 NPC112373
Remote Similarity 0.6911 NPC161956
Remote Similarity 0.6909 NPC239185
Remote Similarity 0.69 NPC272260
Remote Similarity 0.6887 NPC418308
Remote Similarity 0.6887 NPC113307
Remote Similarity 0.6857 NPC43945
Remote Similarity 0.6847 NPC134882
Remote Similarity 0.6847 NPC75724
Remote Similarity 0.6847 NPC49994
Remote Similarity 0.6832 NPC477703
Remote Similarity 0.6827 NPC252067
Remote Similarity 0.6822 NPC19256
Remote Similarity 0.6822 NPC173413
Remote Similarity 0.6822 NPC277277
Remote Similarity 0.681 NPC55529
Remote Similarity 0.6804 NPC285679
Remote Similarity 0.68 NPC103488
Remote Similarity 0.68 NPC26285
Remote Similarity 0.6796 NPC324624
Remote Similarity 0.6796 NPC197581
Remote Similarity 0.6789 NPC71140
Remote Similarity 0.6772 NPC79698
Remote Similarity 0.6772 NPC470343
Remote Similarity 0.6772 NPC472244
Remote Similarity 0.6757 NPC265220
Remote Similarity 0.6727 NPC472880
Remote Similarity 0.6726 NPC476993
Remote Similarity 0.6726 NPC109514
Remote Similarity 0.6724 NPC45033
Remote Similarity 0.672 NPC257490
Remote Similarity 0.6716 NPC281104
Remote Similarity 0.6701 NPC74458
Remote Similarity 0.67 NPC179726
Remote Similarity 0.6697 NPC473661
Remote Similarity 0.6696 NPC322598
Remote Similarity 0.6667 NPC291027
Remote Similarity 0.6667 NPC84281
Remote Similarity 0.6667 NPC169485
Remote Similarity 0.6667 NPC303967
Remote Similarity 0.6667 NPC67585
Remote Similarity 0.6667 NPC317474
Remote Similarity 0.6667 NPC110420
Remote Similarity 0.6667 NPC123476
Remote Similarity 0.6667 NPC213126
Remote Similarity 0.6636 NPC289883
Remote Similarity 0.6635 NPC39600
Remote Similarity 0.6634 NPC76455
Remote Similarity 0.6634 NPC137847
Remote Similarity 0.6615 NPC150863
Remote Similarity 0.6609 NPC472691
Remote Similarity 0.6609 NPC471829
Remote Similarity 0.6609 NPC475939
Remote Similarity 0.6609 NPC474866
Remote Similarity 0.6609 NPC202613
Remote Similarity 0.6609 NPC247976
Remote Similarity 0.6607 NPC240042
Remote Similarity 0.6602 NPC100039
Remote Similarity 0.6602 NPC231986
Remote Similarity 0.66 NPC78500
Remote Similarity 0.6598 NPC95289
Remote Similarity 0.6574 NPC325709
Remote Similarity 0.6565 NPC280807
Remote Similarity 0.6565 NPC472245
Remote Similarity 0.6565 NPC179224
Remote Similarity 0.6565 NPC314431
Remote Similarity 0.6557 NPC472164
Remote Similarity 0.6552 NPC329282
Remote Similarity 0.6535 NPC268534
Remote Similarity 0.6535 NPC329318
Remote Similarity 0.6515 NPC126458
Remote Similarity 0.6514 NPC58872
Remote Similarity 0.6508 NPC179605
Remote Similarity 0.6508 NPC279385
Remote Similarity 0.6504 NPC473573
Remote Similarity 0.6495 NPC98880
Remote Similarity 0.6486 NPC474974
Remote Similarity 0.6481 NPC153308
Remote Similarity 0.6481 NPC477704
Remote Similarity 0.6481 NPC477693
Remote Similarity 0.6481 NPC473345
Remote Similarity 0.6476 NPC104070
Remote Similarity 0.6475 NPC57051
Remote Similarity 0.6466 NPC471317
Remote Similarity 0.6466 NPC473962
Remote Similarity 0.6466 NPC329556
Remote Similarity 0.6462 NPC119326
Remote Similarity 0.6457 NPC103292
Remote Similarity 0.6455 NPC103346
Remote Similarity 0.6455 NPC470926
Remote Similarity 0.6441 NPC472700
Remote Similarity 0.6441 NPC472699
Remote Similarity 0.6441 NPC100767
Remote Similarity 0.6435 NPC472879
Remote Similarity 0.6422 NPC298115
Remote Similarity 0.6406 NPC39818
Remote Similarity 0.6404 NPC145052
Remote Similarity 0.64 NPC208075
Remote Similarity 0.6396 NPC77273
Remote Similarity 0.6392 NPC311343
Remote Similarity 0.6387 NPC172170
Remote Similarity 0.6387 NPC472695
Remote Similarity 0.6387 NPC472683
Remote Similarity 0.6387 NPC472696
Remote Similarity 0.6387 NPC472701
Remote Similarity 0.6373 NPC298023
Remote Similarity 0.6356 NPC476198
Remote Similarity 0.6346 NPC157055
Remote Similarity 0.6333 NPC470252
Remote Similarity 0.6321 NPC149263
Remote Similarity 0.6321 NPC474088
Remote Similarity 0.6316 NPC472258
Remote Similarity 0.6316 NPC472788
Remote Similarity 0.6316 NPC69496
Remote Similarity 0.6308 NPC192533
Remote Similarity 0.6306 NPC110704
Remote Similarity 0.63 NPC271437
Remote Similarity 0.6296 NPC233910
Remote Similarity 0.6296 NPC164526
Remote Similarity 0.6296 NPC245836
Remote Similarity 0.629 NPC246904
Remote Similarity 0.629 NPC33742
Remote Similarity 0.6275 NPC271642
Remote Similarity 0.6273 NPC231591
Remote Similarity 0.6261 NPC317280
Remote Similarity 0.6261 NPC329387
Remote Similarity 0.626 NPC474847
Remote Similarity 0.625 NPC266425
Remote Similarity 0.624 NPC188010
Remote Similarity 0.6239 NPC194326
Remote Similarity 0.623 NPC265513
Remote Similarity 0.6228 NPC12695
Remote Similarity 0.6226 NPC230068
Remote Similarity 0.6218 NPC143516
Remote Similarity 0.6212 NPC65310
Remote Similarity 0.621 NPC276949
Remote Similarity 0.621 NPC35850
Remote Similarity 0.6195 NPC34243
Remote Similarity 0.619 NPC239357
Remote Similarity 0.6186 NPC274443
Remote Similarity 0.6179 NPC218855
Remote Similarity 0.6179 NPC181390
Remote Similarity 0.6179 NPC280789
Remote Similarity 0.6179 NPC292834
Remote Similarity 0.6176 NPC98976
Remote Similarity 0.6176 NPC313663
Remote Similarity 0.6174 NPC103048

Drug Structure

External Identifiers

TTD   DIB011916
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  275.17
ALogP  -0.3783
MLogP  3
XLogP  3.416
HDA  2
HBD  0
Rotatable Bonds  6
TPSA  20.31
RO5 Violation  0